U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C13H15BrN4O2
Molecular Weight 339.1878
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 5-((3-BROMO-4,5-DIMETHOXYPHENYL)METHYL)-2,4-PYRIMIDINEDIAMINE

SMILES

COc1cc(Cc2c[nH]c(=N)[nH]c2=N)cc(c1OC)Br

InChI

InChIKey=XJSNBPJINGRLAM-UHFFFAOYSA-N
InChI=1S/C13H15BrN4O2/c1-19-10-5-7(4-9(14)11(10)20-2)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)

HIDE SMILES / InChI

Molecular Formula C13H15BrN4O2
Molecular Weight 339.1878
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 00:09:16 UTC 2021
Edited
by admin
on Sat Jun 26 00:09:16 UTC 2021
Record UNII
VS20D6Q9V2
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
5-((3-BROMO-4,5-DIMETHOXYPHENYL)METHYL)-2,4-PYRIMIDINEDIAMINE
Systematic Name English
TRIMETHOPRIM IMPURITY F [EP]
Common Name English
2,4-PYRIMIDINEDIAMINE, 5-((3-BROMO-4,5-DIMETHOXYPHENYL)METHYL)-
Systematic Name English
Code System Code Type Description
FDA UNII
VS20D6Q9V2
Created by admin on Sat Jun 26 00:09:16 UTC 2021 , Edited by admin on Sat Jun 26 00:09:16 UTC 2021
PRIMARY
EPA CompTox
16285-82-8
Created by admin on Sat Jun 26 00:09:16 UTC 2021 , Edited by admin on Sat Jun 26 00:09:16 UTC 2021
PRIMARY
CAS
16285-82-8
Created by admin on Sat Jun 26 00:09:16 UTC 2021 , Edited by admin on Sat Jun 26 00:09:16 UTC 2021
PRIMARY
PUBCHEM
3008014
Created by admin on Sat Jun 26 00:09:16 UTC 2021 , Edited by admin on Sat Jun 26 00:09:16 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP